Table 2. Statistics Including Mean Errors (MEs), Mean Absolute Errors (MAEs) and Standard Deviations (STDs) Visualizing the Error for Both ADMM-PBE0 and sTDA Kernels for Excited-State Geometries Comprising ES Bond Lengths (pm), Angles (deg), and Dihedral Angles (deg) as well as First Adiabatic Excitation (Ead), Vertical Excitation (Evert), and Fluorescence Energies (Efl) (eV)a.
| Bonds
(pm) |
Angles
(deg) |
Dihedrals
(deg) |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Kernel | PBS+ABS | ME | MAE | STD | ME | MAE | STD | ME | MAE | STD |
| PBE0 | TZVP | –0.15 | 0.93 | 1.18 | 0.32 | 1.24 | 2.20 | 0.80 | 2.34 | 3.21 |
| ADMM-PBE0 | TZVP+tzp | 0.06 | 0.92 | 1.18 | 0.20 | 1.18 | 2.09 | 0.86 | 2.31 | 3.46 |
| sTDA@PBE0 | TZVP | 0.10 | 1.06 | 1.50 | –0.03 | 1.60 | 2.57 | 3.98 | 4.06 | 3.95 |
| sTDA@ADMM-PBE0 | TZVP+tzp | 0.28 | 1.03 | 1.35 | –0.05 | 1.51 | 2.34 | 4.03 | 4.14 | 4.06 |
|
Evert (eV) |
Ead (eV) |
Efl (eV) |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| ME | MAE | STD | ME | MAE | STD | ME | MAE | STD | ||
| PBE0 | DZVP | –0.02 | 0.05 | 0.06 | –0.16 | 0.30 | 0.42 | –0.05 | 0.06 | 0.05 |
| PBE0 | TZVP | –0.01 | 0.03 | 0.03 | –0.15 | 0.29 | 0.41 | –0.04 | 0.05 | 0.04 |
| PBE0 | TZV2P | 0.00 | 0.02 | 0.03 | –0.13 | 0.28 | 0.40 | –0.02 | 0.02 | 0.02 |
| ADMM-PBE0 | TZVP+tzp | –0.01 | 0.03 | 0.04 | –0.14 | 0.29 | 0.41 | –0.05 | 0.07 | 0.06 |
| sTDA@PBE0 | TZVP | 0.45 | 0.45 | 0.18 | 0.23 | 0.34 | 0.39 | 0.27 | 0.30 | 0.21 |
| sTDA@ADMM-PBE0 | TZVP+tzp | 0.34 | 0.34 | 0.17 | 0.10 | 0.33 | 0.44 | 0.14 | 0.18 | 0.16 |
a
Errors in the geometrical data and Ead are calculated with respect to the EOM-CCSD reference data of ref (51); errors in Evert and Efl are referring to PBE0/def2-QZVPP/TURBOMOLE reference computations.